BoltzTraP. A code for calculating band-structure dependent quantities

Noncovalent interactions hold the key to understanding many chemical, biological, and technological problems. Describing these noncovalent interactions accurately, including their positions in real space, constitutes a first step in the process of decoupling the complex balance of forces that define noncovalent interactions. Because of the size of macromolecules, the most common approach has been to assign van der Waals interactions (vdW), steric clashes (SC), and hydrogen bonds (HBs) based on pairwise distances between atoms according to their vdW radii. We recently developed an alternative perspective, derived from the electronic density: the non-covalent interactions (NCI) index [J. Am. Chem. Soc. 2010, 132, 6498]. This index has the dual advantages of being generally transferable to diverse chemical applications and being very fast to compute, since it can be calculated from promolecular densities. Thus, NCI analysis is applicable to large systems, including proteins and DNA, where analysis of noncova...

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NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Photoacoustic imaging (also called optoacoustic or thermoacoustic imaging) has the potential to image animal or human organs, such as the breast and the brain, with simultaneous high contrast and high spatial resolution. This article provides an overview of the rapidly expanding field of photoacoustic imaging for biomedical applications. Imaging techniques, including depth profiling in layered media, scanning tomography with focused ultrasonic transducers, image forming with an acoustic lens, and computed tomography with unfocused transducers, are introduced. Special emphasis is placed on computed tomography, including reconstruction algorithms, spatial resolution, and related recent experiments. Promising biomedical applications are discussed throughout the text, including (1) tomographic imaging of the skin and other superficial organs by laser-induced photoacoustic microscopy, which offers the critical advantages, over current high-resolution optical imaging modalities, of deeper imaging depth and higher absorptioncontrasts, (2) breast cancerdetection by near-infrared light or radio-frequency–wave-induced photoacoustic imaging, which has important potential for early detection, and (3) small animal imaging by laser-induced photoacoustic imaging, which measures unique optical absorptioncontrasts related to important biochemical information and provides better resolution in deep tissues than optical imaging.

/pdf/photoacoustic-imaging-in-biomedicine-5c6h0us7a9.pdf

Photoacoustic imaging in biomedicine

We propose a simple scheme for decomposition of molecular functions into single‐center components The problem of three‐dimensional integration in molecular systems thus reduces to a sum of one‐center, atomic‐like integrations which are treated using standard numerical techniques in spherical polar coordinates The resulting method is tested on representative diatomic and polyatomic systems for which we obtain five‐ or six‐figure accuracy using a few thousand integration points per atom

A multicenter numerical integration scheme for polyatomic molecules

https://th.fhi-berlin.mpg.de/site/uploads/Publications/CPC-180-2175-2009.pdf

Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals

Mathematical methods for physicists

This chapter surveys a number of sets of special functions of importance in physics. Where appropriate, the survey includes generating functions, Rodrigues formulas, the relevant differential equation, orthogonality conditions, and applications. The discussion covers Hermite functions (with applications to the quantum harmonic oscillator and to molecular vibrations), Laguerre functions (with application to the hydrogen atom), Chebyshev polynomials (with application to numerical analysis), hypergeometric and confluent hypergeometric functions, the dilogarithm (with application to electronic structure computations), and elliptic integrals.

More Special Functions

Mathematical Methods for Physicists, 4th ed

This new adaptation of Arfken and Weber's bestselling Mathematical Methods for Physicists, Fifth Edition, is the most comprehensive, modern, and accessible text for using mathematics to solve physics problems. Additional explanations and examples make it student-friendly and more adaptable to a course syllabus.
	
	KEY FEATURES:
	· This is a more accessible version of Arfken and Weber's blockbuster reference, Mathematical Methods for Physicists, 5th Edition
	· Many more detailed, worked-out examples illustrate how to use and apply mathematical techniques to solve physics problems
	· More frequent and thorough explanations help readers understand, recall, and apply the theory
	· New introductions and review material provide context and extra support for key ideas
	· Many more routine problems reinforce basic concepts and computations

/pdf/essential-mathematical-methods-for-physicists-1lersfzg4g.pdf

Essential mathematical methods for physicists

We briefly review the five possible real polynomial solutions of hypergeometric differential equations. Three of them are the well known classical orthogonal polynomials, but the other two are different with respect to their orthogonality properties. We then focus on the family of polynomials which exhibits a finite orthogonality. This family, to be referred to as the Romanovski polynomials, is required in exact solutions of several physics problems ranging from quantum mechanics and quark physics to random matrix theory. It appears timely to draw attention to it by the present study. Our survey also includes several new observations on the orthogonality properties of the Romanovski polynomials and new developments from their Rodrigues formula.

Hans Weber

Papers

Mathematical methods for physicists

More Special Functions

Mathematical Methods for Physicists, 4th ed

Essential mathematical methods for physicists

Romanovski polynomials in selected physics problems